SCHEMBL21641377

SCHEMBL21641377

O=C(c1ccnc(OC2CCC3(CC2)OCCO3)c1)C1CC1

nearest known ligand 0.37

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CACNB4 O00305 1/20 0.37
CACNA1A O00555 1/20 0.37
CACNA1G O43497 1/20 0.37
CACNG3 O60359 1/20 0.37
CACNA1F O60840 1/20 0.37
CACNA1H O95180 1/20 0.37
CACNB3 P54284 1/20 0.37
CACNA2D1 P54289 1/20 0.37
CACNG7 P62955 1/20 0.37
CACNA1B Q00975 1/20 0.37
CACNA1D Q01668 1/20 0.37
CACNB1 Q02641 1/20 0.37
CACNG1 Q06432 1/20 0.37
CACNB2 Q08289 1/20 0.37
CACNA1S Q13698 1/20 0.37
CACNA1C Q13936 1/20 0.37
CACNA1E Q15878 1/20 0.37
CACNA2D4 Q7Z3S7 1/20 0.37
CACNA2D3 Q8IZS8 1/20 0.37
CACNG8 Q8WXS5 1/20 0.37

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL21641657 0.85 OPRK1 (0.36) CACNB4CACNA1ACACNA1GCACNG3CACNA1F
SCHEMBL632556 0.77 PDE10A (0.44) CACNB4CACNA1ACACNA1GCACNG3CACNA1F
SCHEMBL18150780 0.77 AVPR1A (0.42) CACNB4CACNA1ACACNA1GCACNG3CACNA1F
SCHEMBL21641432 0.77 AVPR1A (0.47) HCRTR1HCRTR2AVPR1A
SCHEMBL632821 0.72 AVPR1A (0.52) CACNB4CACNA1ACACNA1GCACNG3CACNA1F
SCHEMBL16319004 0.72 PROKR1 (0.50) LOXLOXL2GSK3B
SCHEMBL30533369 0.72 PROKR1 (0.50) LOXLOXL2GSK3B
SCHEMBL23062923 0.70 KDM4C (0.49) OPRK1KCNH2LOXLOXL2HCRTR1
SCHEMBL17559434 0.70 IKBKE (0.51) OPRK1KCNH2LOXLOXL2HDAC6
SCHEMBL14707742 0.70 CACNB4 (0.38) CACNB4CACNA1ACACNA1GCACNG3CACNA1F

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 3 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-11186565-B2 Aromatic compound TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2021-11-30 US disclosed
US-20200039957-A1 AROMATIC COMPOUND TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2020-02-06 US disclosed
EP-3604267-A1 AROMATIC COMPOUND Takeda Pharmaceutical Company Limited (JP) 2020-02-05 EP disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (2 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-11186565-B2 Aromatic compound GLP1R, GPR119, GPR39 CACNB4 2109/4885CACNA1A 2053/4885CACNA1G 2090/4885
US-20200039957-A1 AROMATIC COMPOUND GLP1R, GPR119, GPR39 CACNB4 2109/4885CACNA1A 2053/4885CACNA1G 2090/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.